Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 1 1 2 2 2 3 3 3 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 398.0800095999998 AuxInfo=1/0/N:26,23,25,13,15,21,19,12,18,16,20,14,24,22,17,2,1,3,4,5,11,10,9,8,7,6/E:(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,21.2,24.1,25.1/rA:40nClClFFFOO1O1NNN2C3CC3C3CC3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;;s12;s9;s12s14;s1s13;s7s9s10;s2s12;s10s11;s3s14;s18s20;s4s5s10;s19;s6s8s16;s6;s25;s13;s13;s15;s16;s21;s22;s23;s23;s23;s25;s25;s26;s26;s26;/rC:-4.9588,1.5561,-1.6011;-3.5715,-2.5828,.3968;1.284,-2.4348,1.6097;6.1019,.1881,.2079;5.6377,.3824,-1.8939;-2.9537,1.7276,1.4056;3.1085,-2.2215,-.6445;-2.2582,2.6191,-.5307;1.8568,-.3408,-.0826;3.9453,-.0435,-.4445;2.0849,1.0006,.0429;-1.7806,-.8157,-.609;-2.8814,-.181,-1.4139;.561,-.8645,.0246;-.4855,-.3214,-.7042;-3.7492,.7391,-.5593;2.9786,-1.0367,-.4132;-1.9925,-1.8956,.2471;3.3389,1.1686,-.1711;.2967,-1.9247,.8764;-.9682,-2.4607,.988;5.3023,-.2868,-.7696;4.031,2.4723,-.1126;-2.904,1.8158,.0943;-2.1251,2.6059,2.1974;-.7051,2.1011,2.2853;-3.5205,-.94,-1.8664;-2.4428,.3975,-2.2268;-.2852,.5053,-1.3734;-4.3063,.1801,.1896;-1.1454,-3.2935,1.6554;5.476,-1.352,-.9072;4.7751,2.4893,.6828;3.3007,3.2522,.0861;4.5326,2.702,-1.0518;-2.1712,3.6201,1.7999;-2.5975,2.6072,3.1772;-.1512,2.7339,2.9794;-.6688,1.0796,2.6649;-.1914,2.1358,1.3263; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1432 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 210 Dim 1024 ENuc 2801.2287639143 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 6.771e-06 Time for diagonalization 0.374 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.165 sec Total time needed 0.544 sec 17 17 9 9 9 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 398.0800095999998 AuxInfo=1/0/N:26,23,25,13,15,21,19,12,18,16,20,14,24,22,17,2,1,3,4,5,11,10,9,8,7,6/E:(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,21.2,24.1,25.1/rA:40nClClFFFOO1O1NNN2C3CC3C3CC3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;;s12;s9;s12s14;s1s13;s7s9s10;s2s12;s10s11;s3s14;s18s20;s4s5s10;s19;s6s8s16;s6;s25;s13;s13;s15;s16;s21;s22;s23;s23;s23;s25;s25;s26;s26;s26;/rC:-4.9588,1.5561,-1.6011;-3.5715,-2.5828,.3968;1.284,-2.4348,1.6097;6.1019,.1881,.2079;5.6377,.3824,-1.8939;-2.9537,1.7276,1.4056;3.1085,-2.2215,-.6446;-2.2582,2.6191,-.5307;1.8568,-.3408,-.0826;3.9453,-.0435,-.4445;2.0849,1.0006,.0429;-1.7806,-.8157,-.609;-2.8814,-.181,-1.4139;.561,-.8645,.0246;-.4855,-.3214,-.7042;-3.7492,.7391,-.5593;2.9786,-1.0367,-.4132;-1.9925,-1.8956,.2471;3.3389,1.1686,-.1711;.2967,-1.9247,.8764;-.9682,-2.4607,.988;5.3023,-.2868,-.7696;4.031,2.4723,-.1126;-2.904,1.8158,.0943;-2.1251,2.6059,2.1974;-.7051,2.1011,2.2853;-3.5205,-.94,-1.8664;-2.4428,.3975,-2.2268;-.2852,.5053,-1.3734;-4.3063,.1801,.1896;-1.1454,-3.2935,1.6554;5.476,-1.352,-.9072;4.7751,2.4893,.6828;3.3007,3.2522,.0861;4.5326,2.702,-1.0518;-2.1712,3.6201,1.7999;-2.5975,2.6072,3.1772;-.1512,2.7339,2.9794;-.6688,1.0796,2.6649;-.1914,2.1358,1.3263; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 398.0800095999998 AuxInfo=1/0/N:26,23,25,13,15,21,19,12,18,16,20,14,24,22,17,2,1,3,4,5,11,10,9,8,7,6/E:(19,20)/CRV:5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,15.3,21.2,24.1,25.1/rA:40nClClFFFOO1O1NNN2C3CC3C3CC3C3C3C3C3CCC3CCHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;;s12;s9;s12s14;s1s13;s7s9s10;s2s12;s10s11;s3s14;s18s20;s4s5s10;s19;s6s8s16;s6;s25;s13;s13;s15;s16;s21;s22;s23;s23;s23;s25;s25;s26;s26;s26;/rC:-4.9588,1.5561,-1.6011;-3.5715,-2.5828,.3968;1.284,-2.4348,1.6097;6.1019,.1881,.2079;5.6377,.3824,-1.8939;-2.9537,1.7276,1.4056;3.1085,-2.2215,-.6445;-2.2582,2.6191,-.5307;1.8568,-.3408,-.0826;3.9453,-.0435,-.4445;2.0849,1.0006,.0429;-1.7806,-.8157,-.609;-2.8814,-.181,-1.4139;.561,-.8645,.0246;-.4855,-.3214,-.7042;-3.7492,.7391,-.5593;2.9786,-1.0367,-.4132;-1.9925,-1.8956,.2471;3.3389,1.1686,-.1711;.2967,-1.9247,.8764;-.9682,-2.4607,.988;5.3023,-.2868,-.7696;4.031,2.4723,-.1126;-2.904,1.8158,.0943;-2.1251,2.6059,2.1974;-.7051,2.1011,2.2853;-3.5205,-.94,-1.8664;-2.4428,.3975,-2.2268;-.2852,.5053,-1.3734;-4.3063,.1801,.1896;-1.1454,-3.2935,1.6554;5.476,-1.352,-.9072;4.7751,2.4893,.6828;3.3007,3.2522,.0861;4.5326,2.702,-1.0518;-2.1712,3.6201,1.7999;-2.5975,2.6072,3.1772;-.1512,2.7339,2.9794;-.6688,1.0796,2.6649;-.1914,2.1358,1.3263; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Cl F O N C H 2.3800 1.7300 1.5200 1.8900 1.8500 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2324 GEPOL Volume 2637.6673 GEPOL Surface-area 1445.4853 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -2190.10790227 2801.22876391 -4991.33666619 -8584.39798744 3593.06132126 -0.03919589 -4374.02027466 2183.91237239 2.00283689 105.000204743914 105.000204743914 210.000409487827 -156.798120416036 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 465 466 467 468 469 470 471 472 473 474 475 476 477 478 479 480 481 482 483 484 485 486 487 488 489 490 491 492 493 494 495 496 497 498 499 500 501 502 503 504 505 506 507 508 509 510 511 512 513 514 515 516 517 518 519 520 521 522 523 524 525 526 527 528 529 530 531 532 533 534 535 536 537 538 539 540 541 542 543 544 545 546 547 548 549 550 551 552 553 554 555 556 557 558 559 560 561 562 563 564 565 566 567 568 569 570 571 572 573 574 575 576 577 578 579 580 581 582 583 584 585 586 587 588 589 590 591 592 593 594 595 596 597 598 599 600 601 602 603 604 605 606 607 608 609 610 611 612 613 614 615 616 617 618 619 620 621 622 623 624 625 626 627 628 629 630 631 632 633 634 635 636 637 638 639 640 641 642 643 644 645 646 647 648 649 650 651 652 653 654 655 656 657 658 659 660 661 662 663 664 665 666 667 668 669 670 671 672 673 674 675 676 677 678 679 680 681 682 683 684 685 686 687 688 689 690 691 692 693 694 695 696 697 698 699 700 701 702 703 704 705 706 707 708 709 710 711 712 713 714 715 716 717 718 719 720 721 722 723 724 725 726 727 728 729 730 731 732 733 734 735 736 737 738 739 740 741 742 743 744 745 746 747 748 749 750 751 752 753 754 755 756 757 758 759 760 761 762 763 764 765 766 767 768 769 770 771 772 773 774 775 776 777 778 779 780 781 782 783 784 785 786 787 788 789 790 791 792 793 794 795 796 797 798 799 800 801 802 803 804 805 806 807 808 809 810 811 812 813 814 815 816 817 818 819 820 821 822 823 824 825 826 827 828 829 830 831 832 833 834 835 836 837 838 839 840 841 842 843 844 845 846 847 848 849 850 851 852 853 854 855 856 857 858 859 860 861 862 863 864 865 866 867 868 869 870 871 872 873 874 875 876 877 878 879 880 881 882 883 884 885 886 887 888 889 890 891 892 893 894 895 896 897 898 899 900 901 902 903 904 905 906 907 908 909 910 911 912 913 914 915 916 917 918 919 920 921 922 923 924 925 926 927 928 929 930 931 932 933 934 935 936 937 938 939 940 941 942 943 944 945 946 947 948 949 950 951 952 953 954 955 956 957 958 959 960 961 962 963 964 965 966 967 968 969 970 971 972 973 974 975 976 977 978 979 980 981 982 983 984 985 986 987 988 989 990 991 992 993 994 995 996 997 998 999 1000 1001 1002 1003 1004 1005 1006 1007 1008 1009 1010 1011 1012 1013 1014 1015 1016 1017 1018 1019 1020 1021 1022 1023 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -2765.5620 -2765.1737 -675.3018 -675.2643 -675.2405 -525.0238 -523.4291 -523.1157 -395.0033 -394.6296 -393.6683 -285.4614 -283.9247 -283.7300 -282.6623 -282.3382 -281.9541 -281.8849 -281.5365 -281.1414 -280.6747 -280.4296 -280.3998 -280.2569 -279.8403 -279.2505 -260.8353 -260.4437 -199.6709 -199.4368 -199.4247 -199.2819 -199.0390 -199.0371 -38.2259 -37.2676 -36.4084 -33.9491 -33.8612 -31.7383 -31.4636 -29.8467 -28.2698 -27.3056 -27.1291 -26.2479 -25.0768 -24.4406 -24.3806 -23.7017 -23.2953 -22.7161 -21.7978 -21.1020 -20.7503 -20.3373 -20.2588 -19.5372 -18.7565 -18.6818 -18.4630 -18.1400 -17.9539 -17.8249 -17.3441 -17.1260 -16.6328 -16.4948 -16.3280 -16.2012 -15.8325 -15.5489 -15.3166 -15.1734 -15.1494 -15.0096 -14.7862 -14.6985 -14.6585 -14.4413 -14.3744 -14.2732 -14.0153 -13.9284 -13.6508 -13.3400 -13.2193 -13.1827 -13.0301 -12.8635 -12.6857 -12.6299 -12.3378 -12.1427 -11.8573 -11.6314 -11.5133 -11.4143 -11.1723 -11.0227 -10.7846 -10.6585 -9.8961 -9.5423 -8.8048 0.8287 1.1038 1.6496 2.1450 2.8285 3.0426 3.2720 3.5835 3.7921 3.9825 4.1870 4.2329 4.4751 4.7187 4.8925 4.9930 5.0585 5.2016 5.3075 5.4167 5.4333 5.5398 5.7207 5.7648 5.8221 6.0318 6.1052 6.2733 6.3402 6.5740 6.7788 6.8490 7.0237 7.0598 7.0813 7.2155 7.5739 7.7944 7.9032 8.0555 8.2065 8.3433 8.3811 8.4457 8.6463 8.6584 8.8644 8.9875 9.0817 9.1565 9.3381 9.4436 9.5257 9.6487 9.8011 9.8155 9.9685 10.1612 10.2842 10.4395 10.5854 10.7689 10.9134 10.9225 10.9858 11.0879 11.1330 11.2697 11.4302 11.5353 11.7076 11.8293 11.9386 12.1780 12.2073 12.3080 12.3816 12.4590 12.6037 12.7802 12.8127 12.9810 13.1095 13.1366 13.2434 13.3691 13.4760 13.6685 13.7155 13.8295 13.9278 14.0489 14.1995 14.3954 14.4416 14.5091 14.5696 14.5743 14.6729 14.8226 14.8752 15.0628 15.1627 15.3354 15.4487 15.5030 15.6026 15.7831 15.8910 16.0670 16.2375 16.3030 16.4656 16.4985 16.5886 16.7824 16.8498 16.9677 16.9955 17.0810 17.2420 17.3965 17.5834 17.7587 17.9870 18.1367 18.2106 18.4238 18.4856 18.5620 18.7642 18.9594 19.1452 19.2780 19.3839 19.5777 19.6718 19.7252 19.9491 20.1839 20.4555 20.6280 20.6618 20.9780 21.0196 21.1311 21.3083 21.3962 21.5405 21.7653 21.7872 21.9943 22.1180 22.1989 22.3503 22.4921 22.6956 22.8958 23.0609 23.1392 23.3283 23.3894 23.5875 23.7736 23.9406 24.1638 24.2416 24.3679 24.5314 24.6561 24.7955 25.1968 25.3051 25.4082 25.8700 25.9618 26.2258 26.2752 26.3831 26.7540 26.8848 26.9058 27.0692 27.1700 27.3072 27.4154 27.6028 27.8146 27.9603 27.9987 28.0714 28.1728 28.4253 28.6584 28.8375 28.9233 29.0367 29.1308 29.3105 29.5903 29.7601 30.0272 30.0459 30.2054 30.2603 30.4243 30.6514 30.7141 30.8227 31.1313 31.4439 31.6288 31.7846 31.8488 32.0880 32.1418 32.2442 32.5314 32.6394 32.7282 32.9796 33.2297 33.2472 33.4189 33.5776 33.7687 33.8489 34.1477 34.2990 34.4960 34.7175 34.8471 35.0521 35.0952 35.4384 35.6093 35.7058 35.8490 35.9664 36.2280 36.3612 36.4843 36.6959 36.9811 37.1952 37.5268 37.5703 37.6559 37.7756 37.8751 38.1527 38.4429 38.8259 38.8438 38.9793 39.1417 39.6049 39.8037 39.9943 40.2171 40.3021 40.5308 40.9059 41.1628 41.3914 41.6430 41.7122 41.9508 41.9985 42.2058 42.2729 42.5180 42.6372 42.7507 42.8605 43.0277 43.1353 43.2529 43.3811 43.6543 43.6685 43.7173 44.1936 44.3116 44.4680 44.7140 44.8751 44.9373 45.2069 45.3890 45.5279 45.6294 45.6538 45.7848 46.1641 46.3830 46.4541 46.5132 46.7177 46.8306 47.1370 47.2228 47.5954 47.8625 48.0425 48.3321 48.6046 48.7653 48.8254 48.9156 49.4378 49.5047 49.7244 50.0598 50.4457 50.7652 50.8219 51.0494 51.2986 51.4020 51.4877 51.8128 52.0989 52.2823 52.3667 52.5002 52.7993 53.0006 53.2377 53.2778 53.6607 53.8762 53.9208 54.2360 54.3372 54.5541 54.7557 55.0020 55.1584 55.3614 55.5498 55.5866 55.9866 56.3074 56.4853 56.7680 56.8337 57.2366 57.3199 57.6180 57.8507 57.9140 58.0987 58.4748 58.5608 58.7774 58.9906 59.1682 59.2229 59.6412 59.7783 59.9448 60.0400 60.1791 60.4124 60.5292 60.7130 60.8867 61.1875 61.3670 61.6628 62.0359 62.2916 62.4740 62.7703 62.9976 63.1175 63.2291 63.3113 63.3798 63.5864 63.9117 64.0616 64.1085 64.2189 64.3395 64.4715 64.6354 64.7652 64.7843 65.0968 65.2947 65.4668 65.5596 65.5641 65.9873 66.0937 66.1765 66.5330 66.6027 67.1987 67.4614 67.4790 67.6799 67.8847 68.1875 68.4308 68.5957 68.9994 69.5825 69.9727 70.1260 70.2458 70.5980 70.6954 71.1015 71.3160 71.6257 71.7827 71.8970 72.3583 72.4602 72.7358 73.0630 73.2922 73.7090 73.9389 74.0717 74.2551 74.5737 74.8654 75.1509 75.4518 75.6972 75.7642 75.9365 76.2649 76.4050 76.6461 77.0644 77.1227 77.4090 77.7338 78.0187 78.3150 78.4136 78.4651 78.6013 78.7233 78.8766 79.1104 79.2287 79.4740 79.7625 79.8820 80.0332 80.1794 80.4146 80.7912 80.9575 81.2199 81.2956 81.3949 81.5604 81.8099 82.0352 82.2928 82.3641 82.5350 82.7251 82.7358 83.1500 83.1975 83.3858 83.4829 83.6605 83.7434 83.7674 83.9671 84.1527 84.2717 84.4894 84.6717 85.0009 85.1396 85.2819 85.4200 85.5030 85.6888 85.8140 85.9279 86.0815 86.2080 86.2668 86.4277 86.6437 86.7604 87.1305 87.2472 87.2722 87.3896 87.6764 87.6876 87.9273 88.1415 88.2036 88.5376 88.6772 89.0902 89.1063 89.4042 89.5543 89.6608 89.7464 89.9915 90.0328 90.2077 90.4440 90.4867 90.6878 90.9686 90.9856 91.2256 91.2658 91.5284 91.7929 91.9836 92.0500 92.3430 92.4008 92.5014 92.6218 92.8662 93.1393 93.2183 93.5019 93.5372 93.6128 93.7233 93.8601 94.2172 94.5047 94.5530 94.7454 94.8795 95.1497 95.3444 95.4033 95.5245 95.7569 95.8298 96.0812 96.2538 96.7394 96.8276 96.9767 97.0846 97.6032 97.6535 97.9550 98.0163 98.0839 98.3590 98.5332 98.6754 98.8101 98.9104 99.0938 99.2366 99.2554 99.5636 99.8145 100.0389 100.1195 100.2954 100.5954 100.8361 101.1970 101.3842 101.5749 101.6106 101.9466 102.3667 102.4314 102.5362 102.6397 102.7402 103.0567 103.3186 103.5965 103.6334 103.9335 104.0282 104.2301 104.5456 104.8060 104.8465 105.1088 105.2785 105.6347 105.6776 105.7580 106.1257 106.2613 106.5071 106.7500 106.8693 107.0182 107.5145 107.6676 107.7885 107.8948 107.9393 108.2466 108.6792 108.7966 109.0763 109.2861 109.6240 109.7601 109.9416 110.0725 110.2024 110.3285 110.6055 110.7587 111.1124 111.2909 111.5744 111.8506 112.0082 112.1296 112.4362 112.6304 112.6997 112.8862 113.1706 113.2650 113.5614 113.7679 113.9644 114.1310 114.2512 114.4066 114.4512 114.6423 114.9327 115.0563 115.1811 115.4557 115.5446 115.8871 115.9170 116.0950 116.2091 116.5652 116.8795 117.3057 117.3859 117.5148 117.7409 118.0154 118.1061 118.3358 118.5319 119.0033 119.1119 119.1862 119.4524 119.6640 119.7056 119.9528 120.2088 120.6655 120.7852 120.9891 121.2822 121.4846 121.9194 122.0353 122.2353 122.7732 123.0130 123.3486 123.7657 124.1050 124.3060 124.6602 125.1328 125.7575 125.9166 126.3314 126.3980 126.4719 127.0816 127.4940 128.0941 128.4955 128.6064 128.9003 129.1186 129.5938 130.2498 130.5831 131.0982 131.1320 131.6015 131.7664 132.4216 132.6564 132.7403 132.9049 133.4433 133.9008 134.0433 134.1396 134.3803 134.6802 134.7315 134.8389 135.1146 135.2249 135.5757 135.6506 136.2059 136.3462 136.8563 137.0200 137.2497 137.4726 137.9606 138.2344 138.3542 138.8349 139.0474 139.4074 139.8611 140.4004 140.5524 141.2426 141.5073 141.8603 142.1360 142.6805 142.7868 143.0595 143.0912 143.5625 143.6523 144.1097 144.2159 144.5429 144.8416 144.9329 145.2231 145.3784 145.6271 145.9570 146.2098 146.5360 147.1762 147.2791 147.8882 148.1096 148.2872 148.3472 148.6644 148.9052 149.2404 149.4977 149.5516 149.8971 150.0081 150.2164 150.4428 150.8597 150.9397 151.3022 151.5283 151.9145 152.1124 152.6963 153.1776 153.3986 153.5553 153.8668 154.0807 154.3823 154.7540 155.1788 155.5752 156.0483 156.1146 156.4970 156.9247 157.0463 157.3703 157.7726 158.2191 158.6271 159.0690 159.4128 160.2289 160.5201 161.6475 162.2154 162.4984 163.3668 163.9202 164.5469 166.4879 167.9113 168.9041 169.2299 171.4808 171.9316 172.5920 172.7437 173.7428 174.1199 175.6781 176.4959 177.3267 179.2768 179.5190 180.2187 181.5430 185.1568 186.0805 188.0579 188.3769 188.7581 188.9002 189.0380 189.1391 189.3655 189.7369 190.2939 190.4599 190.7142 191.3937 192.4983 192.6237 193.2432 193.5228 194.8157 195.7238 195.8431 196.2171 196.7868 197.9949 199.6497 200.4839 202.1965 202.3798 203.4872 203.6538 204.2479 205.9463 206.4875 207.2371 211.7305 222.4552 222.7893 223.2107 223.8217 224.0775 226.1165 227.0200 227.7758 227.9762 228.4541 229.8982 229.9867 230.0341 232.9282 234.9747 235.8569 239.4249 241.1731 243.4991 245.5747 246.0282 247.6416 247.8981 248.7169 248.9137 295.3060 296.2270 296.5684 298.9550 312.2886 313.1484 614.5379 624.2354 626.5384 632.5142 633.5686 633.7503 635.5540 637.0147 637.4141 641.6647 642.2499 645.9478 647.5298 649.8427 652.2372 699.6170 716.1029 884.1602 901.6311 905.2540 1199.8770 1200.0630 1210.2328 1554.3191 1562.5785 1564.5312 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.153674 -0.070254 -0.202476 -0.204275 -0.205418 -0.264498 -0.523464 -0.454996 0.085122 -0.154493 -0.321674 0.006568 -0.177895 -0.044023 -0.130938 0.081527 0.405943 0.048388 0.229263 0.252205 -0.132600 0.401087 -0.250751 0.370003 0.044680 -0.251526 0.126513 0.117457 0.144396 0.126752 0.140332 0.129003 0.121917 0.108339 0.120439 0.097315 0.113792 0.106646 0.089890 0.075377 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 Cl Cl F F F O O O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H 17.1537 17.0703 9.2025 9.2043 9.2054 8.2645 8.5235 8.4550 6.9149 7.1545 7.3217 5.9934 6.1779 6.0440 6.1309 5.9185 5.5941 5.9516 5.7707 5.7478 6.1326 5.5989 6.2508 5.6300 5.9553 6.2515 0.8735 0.8825 0.8556 0.8732 0.8597 0.8710 0.8781 0.8917 0.8796 0.9027 0.8862 0.8934 0.9101 0.9246 17.0000 17.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1537 -0.0703 -0.2025 -0.2043 -0.2054 -0.2645 -0.5235 -0.4550 0.0851 -0.1545 -0.3217 0.0066 -0.1779 -0.0440 -0.1309 0.0815 0.4059 0.0484 0.2293 0.2522 -0.1326 0.4011 -0.2508 0.3700 0.0447 -0.2515 0.1265 0.1175 0.1444 0.1268 0.1403 0.1290 0.1219 0.1083 0.1204 0.0973 0.1138 0.1066 0.0899 0.0754 1.1429 1.2555 1.0986 1.0803 1.0790 2.1600 1.9998 2.0439 3.1448 3.2628 2.9190 3.6278 3.8769 3.7430 3.9293 3.9649 4.2796 3.9177 3.9672 4.0696 3.9812 4.1755 3.9287 4.1785 3.8379 3.9133 1.0191 1.0271 1.0237 1.0453 1.0101 0.9985 0.9993 1.0113 1.0023 1.0083 0.9962 1.0094 1.0023 1.0230 1.1429 1.2555 1.0986 1.0803 1.0790 2.1600 1.9998 2.0439 3.1448 3.2628 2.9190 3.6278 3.8769 3.7430 3.9293 3.9649 4.2796 3.9177 3.9672 4.0696 3.9812 4.1755 3.9287 4.1785 3.8379 3.9133 1.0191 1.0271 1.0237 1.0453 1.0101 0.9985 0.9993 1.0113 1.0023 1.0083 0.9962 1.0094 1.0023 1.0230 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0050 1.0953 1.0400 1.0732 1.0734 1.2419 0.8398 1.8661 1.8985 0.9211 0.9644 1.1933 1.1191 1.1238 1.0029 1.7924 0.8678 1.3769 1.3126 0.9460 1.0089 0.9965 1.3629 1.3720 0.9756 0.9348 1.0202 1.3758 0.9432 1.4656 0.9684 0.9700 0.9708 0.9825 0.9762 0.9609 0.9958 0.9813 0.9838 0.9844 0.9827 0 15 1 17 2 19 3 21 4 21 5 23 5 24 6 16 7 23 8 10 8 13 8 16 9 16 9 18 9 21 10 18 11 12 11 14 11 17 12 15 12 26 12 27 13 14 13 19 14 28 15 23 15 29 17 20 18 22 19 20 20 30 21 31 22 32 22 33 22 34 24 25 24 35 24 36 25 37 25 38 25 39 -0.023653809 -2190.131556080925 -0.21496 0.90460 0.68964 18.25224 -17.50834 0.74390 8.69215 -7.46829 1.22386 1.58960 4.04044